N-propyl-5-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 408751
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(ncc(CN2CCC(CC2)OCc2ncccc2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C19H27N5O/c1-2-8-21-19-22-12-16(13-23-19)14-24-10-6-18(7-11-24)25-15-17-5-3-4-9-20-17/h3-5,9,12-13,18H,2,6-8,10-11,14-15H2,1H3,(H,21,22,23)
• InChIKey: QXLYRLCAZZTIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-5-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-propyl-5-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-propyl-5-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871959
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.66319543
• LogD (pH = 7.4): 1.0613515
• Log P: 1.5714854
• Molar Refractivity: 101.0864 cm^3
• Polarizability: 38.27164 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -0.71
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 8